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TitleDiscovery and Evaluation of Clinical Candidate IDH305, a Brain Penetrant Mutant IDH1 Inhibitor.
Journal, issue, pagesACS Med Chem Lett, Vol. 8, Page 1116-1121, Year 2017
Publish dateSep 15, 2017 (structure data deposition date)
AuthorsCho, Y.S. / Levell, J.R. / Liu, G. / Caferro, T. / Sutton, J. / Shafer, C.M. / Costales, A. / Manning, J.R. / Zhao, Q. / Sendzik, M. ...Cho, Y.S. / Levell, J.R. / Liu, G. / Caferro, T. / Sutton, J. / Shafer, C.M. / Costales, A. / Manning, J.R. / Zhao, Q. / Sendzik, M. / Shultz, M. / Chenail, G. / Dooley, J. / Villalba, B. / Farsidjani, A. / Chen, J. / Kulathila, R. / Xie, X. / Dodd, S. / Gould, T. / Liang, G. / Heimbach, T. / Slocum, K. / Firestone, B. / Pu, M. / Pagliarini, R. / Growney, J.D.
External linksACS Med Chem Lett / PubMed:29057061
MethodsX-ray diffraction
Resolution2.334 Å
Structure data

PDB-6b0z:
IDH1 R132H mutant in complex with IDH305
Method: X-RAY DIFFRACTION / Resolution: 2.334 Å

Chemicals

ChemComp-NDP:
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-C81:
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one

ChemComp-FLC:
CITRATE ANION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Isocitrate dehydrogenase / Rossmann fold / NADPH / inhibitor

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